(3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol

C87H144N25O16P5 — CID 160714827

About (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol

(3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 160714827) has the molecular formula C87H144N25O16P5 and a molecular weight of 1951.14 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 160714827
• Molecular Formula: C87H144N25O16P5
• Molecular Weight: 1951.14 g/mol
• Exact Mass: 1949.99
• IUPAC Name: (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: C=P(C)(C)CC[C@H]1OC(n2cnc3c(NC)ccnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCCCOCCCN)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H35N6O4P.C18H30N5O3P.C17H28N5O3P.C16H26N5O3P.C16H25N4O3P/c1-31(2,3)11-6-14-16(27)17(28)20(30-14)26-13-25-15-18(23-12-24-19(15)26)22-8-5-10-29-9-4-7-21;1-5-6-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(25)14(24)12(26-18)7-9-27(2,3)4;1-5-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(25-17)6-8-26(2,3)4;1-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(23)12(22)10(24-16)6-7-25(2,3)4;1-17-10-5-7-18-15-12(10)19-9-20(15)16-14(22)13(21)11(23-16)6-8-24(2,3)4/h12-14,16-17,20,27-28H,1,4-11,21H2,2-3H3,(H,22,23,24);10-12,14-15,18,24-25H,2,5-9H2,1,3-4H3,(H,19,20,21);9-11,13-14,17,23-24H,2,5-8H2,1,3-4H3,(H,18,19,20);8-10,12-13,16,22-23H,2,5-7H2,1,3-4H3,(H,17,18,19);5,7,9,11,13-14,16,21-22H,2,6,8H2,1,3-4H3,(H,17,18)/t14-,16-,17-,20?;12-,14-,15-,18?;11-,13-,14-,17?;10-,12-,13-,16?;11-,13-,14-,16?/m11111/s1
• InChIKey: RSIJBTHHUHKABO-DBYFPVTHSA-N
• XLogP: 6.00
• TPSA: 548.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1951.14
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol (CID 160714827) is (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol is C=P(C)(C)CC[C@H]1OC(n2cnc3c(NC)ccnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(NCCCOCCCN)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is RSIJBTHHUHKABO-DBYFPVTHSA-N. The full InChI is InChI=1S/C20H35N6O4P.C18H30N5O3P.C17H28N5O3P.C16H26N5O3P.C16H25N4O3P/c1-31(2,3)11-6-14-16(27)17(28)20(30-14)26-13-25-15-18(23-12-24-19(15)26)22-8-5-10-29-9-4-7-21;1-5-6-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(25)14(24)12(26-18)7-9-27(2,3)4;1-5-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(25-17)6-8-26(2,3)4;1-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(23)12(22)10(24-16)6-7-25(2,3)4;1-17-10-5-7-18-15-12(10)19-9-20(15)16-14(22)13(21)11(23-16)6-8-24(2,3)4/h12-14,16-17,20,27-28H,1,4-11,21H2,2-3H3,(H,22,23,24);10-12,14-15,18,24-25H,2,5-9H2,1,3-4H3,(H,19,20,21);9-11,13-14,17,23-24H,2,5-8H2,1,3-4H3,(H,18,19,20);8-10,12-13,16,22-23H,2,5-7H2,1,3-4H3,(H,17,18,19);5,7,9,11,13-14,16,21-22H,2,6,8H2,1,3-4H3,(H,17,18)/t14-,16-,17-,20?;12-,14-,15-,18?;11-,13-,14-,17?;10-,12-,13-,16?;11-,13-,14-,16?/m11111/s1.

What are the key properties of (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

(3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 1951.14 g/mol, XLogP of 6.00, 38 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 160714827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).