4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione

C20H17N5O5 — CID 71368663

IUPAC4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
SMILESO=C1C=C(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c2ccccc2C1=O
InChIInChI=1S/C20H17N5O5/c26-7-15-13(27)6-16(30-15)25-9-23-17-19(21-8-22-20(17)25)24-12-5-14(28)18(29)11-4-2-1-3-10(11)12/h1-5,8-9,13,15-16,26-27H,6-7H2,(H,21,22,24)/t13-,15+,16+/m0/s1
InChIKeyDFLFJKPSQUWEHP-NUEKZKHPSA-N
MW407.39 g/mol
LogP0.69
Rot. Bonds4

About 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione

4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione (PubChem CID 71368663) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
PubChem CID71368663
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
SMILESO=C1C=C(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c2ccccc2C1=O
InChIInChI=1S/C20H17N5O5/c26-7-15-13(27)6-16(30-15)25-9-23-17-19(21-8-22-20(17)25)24-12-5-14(28)18(29)11-4-2-1-3-10(11)12/h1-5,8-9,13,15-16,26-27H,6-7H2,(H,21,22,24)/t13-,15+,16+/m0/s1
InChIKeyDFLFJKPSQUWEHP-NUEKZKHPSA-N
XLogP0.69
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide
CID 15450862
5-[6-[(10-hydroxy-9,10-dihydrophenanthren-9-yl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 585772
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione?
The IUPAC name of 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione (CID 71368663) is 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione.
What is the SMILES notation for 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione?
The canonical SMILES for 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione is O=C1C=C(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c2ccccc2C1=O.
What is the InChIKey of 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione?
The InChIKey is DFLFJKPSQUWEHP-NUEKZKHPSA-N. The full InChI is InChI=1S/C20H17N5O5/c26-7-15-13(27)6-16(30-15)25-9-23-17-19(21-8-22-20(17)25)24-12-5-14(28)18(29)11-4-2-1-3-10(11)12/h1-5,8-9,13,15-16,26-27H,6-7H2,(H,21,22,24)/t13-,15+,16+/m0/s1.
What are the key properties of 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione?
4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione has a molecular weight of 407.39 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione is sourced from PubChem (CID 71368663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).