[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

C55H65N15O30P6 — CID 160858577

IUPAC[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(Nc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21N5O10P2.C18H23N5O10P2.C17H21N5O10P2/c26-16-14(8-33-37(31,32)35-36(28,29)30)34-20(17(16)27)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13;24-14-12(8-31-35(29,30)33-34(26,27)28)32-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11;23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-7,9-10,14,16-17,20,26-27H,8H2,(H,31,32)(H,21,22,24)(H2,28,29,30);1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,19,20,21)(H2,26,27,28);1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t14-,16-,17-,20?;12-,14-,15-,18?;11-,13-,14-,17?/m111/s1
InChIKeySKELSYOZTZNXSJ-KZKYZMLUSA-N
MW1602.04 g/mol
LogP2.18
Rot. Bonds27

About [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 160858577) has the molecular formula C55H65N15O30P6 and a molecular weight of 1602.04 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID160858577
Molecular FormulaC55H65N15O30P6
Molecular Weight1602.04 g/mol
Exact Mass1601.24
IUPAC Name[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(Nc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21N5O10P2.C18H23N5O10P2.C17H21N5O10P2/c26-16-14(8-33-37(31,32)35-36(28,29)30)34-20(17(16)27)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13;24-14-12(8-31-35(29,30)33-34(26,27)28)32-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11;23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-7,9-10,14,16-17,20,26-27H,8H2,(H,31,32)(H,21,22,24)(H2,28,29,30);1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,19,20,21)(H2,26,27,28);1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t14-,16-,17-,20?;12-,14-,15-,18?;11-,13-,14-,17?/m111/s1
InChIKeySKELSYOZTZNXSJ-KZKYZMLUSA-N
XLogP2.18
TPSA655.83 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.04
LogP ≤ 52.18
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23724748
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680269
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 160858577) is [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.O=P(O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(Nc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is SKELSYOZTZNXSJ-KZKYZMLUSA-N. The full InChI is InChI=1S/C20H21N5O10P2.C18H23N5O10P2.C17H21N5O10P2/c26-16-14(8-33-37(31,32)35-36(28,29)30)34-20(17(16)27)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13;24-14-12(8-31-35(29,30)33-34(26,27)28)32-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11;23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-7,9-10,14,16-17,20,26-27H,8H2,(H,31,32)(H,21,22,24)(H2,28,29,30);1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,19,20,21)(H2,26,27,28);1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t14-,16-,17-,20?;12-,14-,15-,18?;11-,13-,14-,17?/m111/s1.
What are the key properties of [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 1602.04 g/mol, XLogP of 2.18, 27 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 160858577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).