[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid

C9H15N6O4P — CID 153469313

IUPAC[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
SMILESNc1nc(N)c2ncn(CC[C@@H](O)CP(=O)(O)O)c2n1
InChIInChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(4-12-6)2-1-5(16)3-20(17,18)19/h4-5,16H,1-3H2,(H2,17,18,19)(H4,10,11,13,14)/t5-/m1/s1
InChIKeyJJDRVLIKUMIJFA-RXMQYKEDSA-N
MW302.23 g/mol
LogP-1.08
Rot. Bonds5

About [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid

[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid (PubChem CID 153469313) has the molecular formula C9H15N6O4P and a molecular weight of 302.23 g/mol. Its IUPAC name is [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
PubChem CID153469313
Molecular FormulaC9H15N6O4P
Molecular Weight302.23 g/mol
Exact Mass302.09
IUPAC Name[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
SMILESNc1nc(N)c2ncn(CC[C@@H](O)CP(=O)(O)O)c2n1
InChIInChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(4-12-6)2-1-5(16)3-20(17,18)19/h4-5,16H,1-3H2,(H2,17,18,19)(H4,10,11,13,14)/t5-/m1/s1
InChIKeyJJDRVLIKUMIJFA-RXMQYKEDSA-N
XLogP-1.08
TPSA173.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
2-[2-(2,6-diaminopurin-9-yl)ethoxy]ethanol
CID 143078293
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-ol
CID 67450867

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid?
The IUPAC name of [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid (CID 153469313) is [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid?
The canonical SMILES for [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid is Nc1nc(N)c2ncn(CC[C@@H](O)CP(=O)(O)O)c2n1.
What is the InChIKey of [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid?
The InChIKey is JJDRVLIKUMIJFA-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(4-12-6)2-1-5(16)3-20(17,18)19/h4-5,16H,1-3H2,(H2,17,18,19)(H4,10,11,13,14)/t5-/m1/s1.
What are the key properties of [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid?
[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid has a molecular weight of 302.23 g/mol, XLogP of -1.08, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 153469313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).