N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid

C20H29N6O6P — CID 74083987

IUPACN-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)NC23CC4CC(CC(C4)C2)C3)C(O)C1O
InChIInChI=1S/C20H29N6O6P/c21-17-14-18(23-8-22-17)26(9-24-14)19-16(28)15(27)13(32-19)7-31-33(29,30)25-20-4-10-1-11(5-20)3-12(2-10)6-20/h8-13,15-16,19,27-28H,1-7H2,(H2,21,22,23)(H2,25,29,30)
InChIKeyPKBMILHIRIKSPI-UHFFFAOYSA-N
MW480.46 g/mol
LogP0.70
Rot. Bonds6

About N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid

N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid (PubChem CID 74083987) has the molecular formula C20H29N6O6P and a molecular weight of 480.46 g/mol. Its IUPAC name is N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

Compound NameN-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
PubChem CID74083987
Molecular FormulaC20H29N6O6P
Molecular Weight480.46 g/mol
Exact Mass480.19
IUPAC NameN-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)NC23CC4CC(CC(C4)C2)C3)C(O)C1O
InChIInChI=1S/C20H29N6O6P/c21-17-14-18(23-8-22-17)26(9-24-14)19-16(28)15(27)13(32-19)7-31-33(29,30)25-20-4-10-1-11(5-20)3-12(2-10)6-20/h8-13,15-16,19,27-28H,1-7H2,(H2,21,22,23)(H2,25,29,30)
InChIKeyPKBMILHIRIKSPI-UHFFFAOYSA-N
XLogP0.70
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 172640163
CID 172640163
2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid
CID 101046655
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
CID 87536739
CID 87536739
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid?
The IUPAC name of N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid (CID 74083987) is N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid.
What is the SMILES notation for N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid?
The canonical SMILES for N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)NC23CC4CC(CC(C4)C2)C3)C(O)C1O.
What is the InChIKey of N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid?
The InChIKey is PKBMILHIRIKSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N6O6P/c21-17-14-18(23-8-22-17)26(9-24-14)19-16(28)15(27)13(32-19)7-31-33(29,30)25-20-4-10-1-11(5-20)3-12(2-10)6-20/h8-13,15-16,19,27-28H,1-7H2,(H2,21,22,23)(H2,25,29,30).
What are the key properties of N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid?
N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid has a molecular weight of 480.46 g/mol, XLogP of 0.70, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 74083987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).