[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

C16H26N5O21P4- — CID 57351609

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)([O-])O)OP(=O)(O)OP(=O)(O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H27N5O21P4/c17-14-9-15(19-4-18-14)21(5-20-9)16-13(28)12(27)8(38-16)3-37-46(36,40-43(29,30)31)42-45(34,35)41-44(32,33)39-7(2-23)11(26)10(25)6(24)1-22/h2,4-8,10-13,16,22,24-28H,1,3H2,(H,32,33)(H,34,35)(H2,17,18,19)(H2,29,30,31)/p-1/t6-,7+,8-,10-,11-,12-,13-,16-,46?/m1/s1
InChIKeyCGIWYUAFMJOBDP-DEMOJCJTSA-M
MW748.29 g/mol
LogP-4.48
Rot. Bonds17

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 57351609) has the molecular formula C16H26N5O21P4- and a molecular weight of 748.29 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID57351609
Molecular FormulaC16H26N5O21P4-
Molecular Weight748.29 g/mol
Exact Mass748.01
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)([O-])O)OP(=O)(O)OP(=O)(O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H27N5O21P4/c17-14-9-15(19-4-18-14)21(5-20-9)16-13(28)12(27)8(38-16)3-37-46(36,40-43(29,30)31)42-45(34,35)41-44(32,33)39-7(2-23)11(26)10(25)6(24)1-22/h2,4-8,10-13,16,22,24-28H,1,3H2,(H,32,33)(H,34,35)(H2,17,18,19)(H2,29,30,31)/p-1/t6-,7+,8-,10-,11-,12-,13-,16-,46?/m1/s1
InChIKeyCGIWYUAFMJOBDP-DEMOJCJTSA-M
XLogP-4.48
TPSA415.48 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.29
LogP ≤ 5-4.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate
CID 54135460
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 175244085
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
CID 172640163
CID 172640163
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
disodium;[[[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 136590534
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 56777368
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 91658900
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
CID 169408575
CID 169408575
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (CID 57351609) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)([O-])O)OP(=O)(O)OP(=O)(O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is CGIWYUAFMJOBDP-DEMOJCJTSA-M. The full InChI is InChI=1S/C16H27N5O21P4/c17-14-9-15(19-4-18-14)21(5-20-9)16-13(28)12(27)8(38-16)3-37-46(36,40-43(29,30)31)42-45(34,35)41-44(32,33)39-7(2-23)11(26)10(25)6(24)1-22/h2,4-8,10-13,16,22,24-28H,1,3H2,(H,32,33)(H,34,35)(H2,17,18,19)(H2,29,30,31)/p-1/t6-,7+,8-,10-,11-,12-,13-,16-,46?/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 748.29 g/mol, XLogP of -4.48, 17 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 57351609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).