(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

C88H104N20O12 — CID 164993178

IUPAC(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](CCc3ccc(N)nc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](CCc3cccc(N)n3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](Cc3ccc(N)nc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4c(C)cnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H25N5O3.2C22H27N5O3.C21H25N5O3/c1-13-10-24-19-7-15(3-5-27(13)19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-4-16-14(2)25-12-26-22(16)28;1-13-16-6-7-27(21(16)26-12-25-13)17-9-22(20(29)19(17)28)8-15(30-11-22)4-2-14-3-5-18(23)24-10-14;1-13-16-7-8-27(21(16)25-12-24-13)17-10-22(20(29)19(17)28)9-15(30-11-22)6-5-14-3-2-4-18(23)26-14;1-12-15-4-5-26(20(15)25-11-24-12)16-8-21(19(28)18(16)27)7-14(29-10-21)6-13-2-3-17(22)23-9-13/h3-7,10,12,17-18,20-21,29-30H,8-9,11H2,1-2H3;3,5-7,10,12,15,17,19-20,28-29H,2,4,8-9,11H2,1H3,(H2,23,24);2-4,7-8,12,15,17,19-20,28-29H,5-6,9-11H2,1H3,(H2,23,26);2-5,9,11,14,16,18-19,27-28H,6-8,10H2,1H3,(H2,22,23)/t17-,18-,20+,21+,23-;2*15-,17+,19-,20-,22-;14-,16+,18-,19-,21-/m1000/s1
InChIKeyHDTVFBFCTMASBM-OLFPOBQHSA-N
MW1633.93 g/mol
LogP7.50
Rot. Bonds13

About (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 164993178) has the molecular formula C88H104N20O12 and a molecular weight of 1633.93 g/mol. Its IUPAC name is (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID164993178
Molecular FormulaC88H104N20O12
Molecular Weight1633.93 g/mol
Exact Mass1632.81
IUPAC Name(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](CCc3ccc(N)nc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](CCc3cccc(N)n3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](Cc3ccc(N)nc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4c(C)cnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H25N5O3.2C22H27N5O3.C21H25N5O3/c1-13-10-24-19-7-15(3-5-27(13)19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-4-16-14(2)25-12-26-22(16)28;1-13-16-6-7-27(21(16)26-12-25-13)17-9-22(20(29)19(17)28)8-15(30-11-22)4-2-14-3-5-18(23)24-10-14;1-13-16-7-8-27(21(16)25-12-24-13)17-10-22(20(29)19(17)28)9-15(30-11-22)6-5-14-3-2-4-18(23)26-14;1-12-15-4-5-26(20(15)25-11-24-12)16-8-21(19(28)18(16)27)7-14(29-10-21)6-13-2-3-17(22)23-9-13/h3-7,10,12,17-18,20-21,29-30H,8-9,11H2,1-2H3;3,5-7,10,12,15,17,19-20,28-29H,2,4,8-9,11H2,1H3,(H2,23,24);2-4,7-8,12,15,17,19-20,28-29H,5-6,9-11H2,1H3,(H2,23,26);2-5,9,11,14,16,18-19,27-28H,6-8,10H2,1H3,(H2,22,23)/t17-,18-,20+,21+,23-;2*15-,17+,19-,20-,22-;14-,16+,18-,19-,21-/m1000/s1
InChIKeyHDTVFBFCTMASBM-OLFPOBQHSA-N
XLogP7.50
TPSA455.63 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001633.93
LogP ≤ 57.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Analyze (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The IUPAC name of (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 164993178) is (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](CCc3ccc(N)nc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](CCc3cccc(N)n3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](Cc3ccc(N)nc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4c(C)cnc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is HDTVFBFCTMASBM-OLFPOBQHSA-N. The full InChI is InChI=1S/C23H25N5O3.2C22H27N5O3.C21H25N5O3/c1-13-10-24-19-7-15(3-5-27(13)19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-4-16-14(2)25-12-26-22(16)28;1-13-16-6-7-27(21(16)26-12-25-13)17-9-22(20(29)19(17)28)8-15(30-11-22)4-2-14-3-5-18(23)24-10-14;1-13-16-7-8-27(21(16)25-12-24-13)17-10-22(20(29)19(17)28)9-15(30-11-22)6-5-14-3-2-4-18(23)26-14;1-12-15-4-5-26(20(15)25-11-24-12)16-8-21(19(28)18(16)27)7-14(29-10-21)6-13-2-3-17(22)23-9-13/h3-7,10,12,17-18,20-21,29-30H,8-9,11H2,1-2H3;3,5-7,10,12,15,17,19-20,28-29H,2,4,8-9,11H2,1H3,(H2,23,24);2-4,7-8,12,15,17,19-20,28-29H,5-6,9-11H2,1H3,(H2,23,26);2-5,9,11,14,16,18-19,27-28H,6-8,10H2,1H3,(H2,22,23)/t17-,18-,20+,21+,23-;2*15-,17+,19-,20-,22-;14-,16+,18-,19-,21-/m1000/s1.
What are the key properties of (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 1633.93 g/mol, XLogP of 7.50, 13 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 164993178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).