2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one

C24H22N6O4 — CID 135625296

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
SMILESNc1nc2c(nc(Nc3ccc4c(ccc5ccccc54)c3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C24H22N6O4/c25-23-28-21-20(22(33)29-23)27-24(30(21)19-10-17(32)18(11-31)34-19)26-14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-19,31-32H,10-11H2,(H,26,27)(H3,25,28,29,33)/t17-,18+,19+/m0/s1
InChIKeyLNZCLSRHPHZVRV-IPMKNSEASA-N
MW458.48 g/mol
LogP2.39
Rot. Bonds4

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one (PubChem CID 135625296) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
PubChem CID135625296
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
SMILESNc1nc2c(nc(Nc3ccc4c(ccc5ccccc54)c3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C24H22N6O4/c25-23-28-21-20(22(33)29-23)27-24(30(21)19-10-17(32)18(11-31)34-19)26-14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-19,31-32H,10-11H2,(H,26,27)(H3,25,28,29,33)/t17-,18+,19+/m0/s1
InChIKeyLNZCLSRHPHZVRV-IPMKNSEASA-N
XLogP2.39
TPSA151.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
CID 135912889
2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912888
2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136652475
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one
CID 137274562
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135401527
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one (CID 135625296) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one is Nc1nc2c(nc(Nc3ccc4c(ccc5ccccc54)c3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one?
The InChIKey is LNZCLSRHPHZVRV-IPMKNSEASA-N. The full InChI is InChI=1S/C24H22N6O4/c25-23-28-21-20(22(33)29-23)27-24(30(21)19-10-17(32)18(11-31)34-19)26-14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-19,31-32H,10-11H2,(H,26,27)(H3,25,28,29,33)/t17-,18+,19+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one has a molecular weight of 458.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one is sourced from PubChem (CID 135625296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).