N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide

C29H24N6O6 — CID 136731154

IUPACN-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide
SMILESCC(=O)Nc1c(-c2nc3c(=O)[nH]c(N)nc3n2[C@H]2C[C@H](O)[C@@H](CO)O2)cc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C29H24N6O6/c1-12(37)31-23-15-7-4-8-16-22(15)17(13-5-2-3-6-14(13)25(16)39)9-18(23)26-32-24-27(33-29(30)34-28(24)40)35(26)21-10-19(38)20(11-36)41-21/h2-9,19-21,36,38H,10-11H2,1H3,(H,31,37)(H3,30,33,34,40)/t19-,20+,21+/m0/s1
InChIKeyDNONULLNQZZITO-PWRODBHTSA-N
MW552.55 g/mol
LogP2.33
Rot. Bonds4

About N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide

N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide (PubChem CID 136731154) has the molecular formula C29H24N6O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide
PubChem CID136731154
Molecular FormulaC29H24N6O6
Molecular Weight552.55 g/mol
Exact Mass552.18
IUPAC NameN-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide
SMILESCC(=O)Nc1c(-c2nc3c(=O)[nH]c(N)nc3n2[C@H]2C[C@H](O)[C@@H](CO)O2)cc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C29H24N6O6/c1-12(37)31-23-15-7-4-8-16-22(15)17(13-5-2-3-6-14(13)25(16)39)9-18(23)26-32-24-27(33-29(30)34-28(24)40)35(26)21-10-19(38)20(11-36)41-21/h2-9,19-21,36,38H,10-11H2,1H3,(H,31,37)(H3,30,33,34,40)/t19-,20+,21+/m0/s1
InChIKeyDNONULLNQZZITO-PWRODBHTSA-N
XLogP2.33
TPSA185.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide with MolForge

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Related Compounds

2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
CID 135625296
N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide
CID 135596576
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
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-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912888
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
CID 135912889
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
N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide
CID 101432464
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide?
The IUPAC name of N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide (CID 136731154) is N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide.
What is the SMILES notation for N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide?
The canonical SMILES for N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide is CC(=O)Nc1c(-c2nc3c(=O)[nH]c(N)nc3n2[C@H]2C[C@H](O)[C@@H](CO)O2)cc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide?
The InChIKey is DNONULLNQZZITO-PWRODBHTSA-N. The full InChI is InChI=1S/C29H24N6O6/c1-12(37)31-23-15-7-4-8-16-22(15)17(13-5-2-3-6-14(13)25(16)39)9-18(23)26-32-24-27(33-29(30)34-28(24)40)35(26)21-10-19(38)20(11-36)41-21/h2-9,19-21,36,38H,10-11H2,1H3,(H,31,37)(H3,30,33,34,40)/t19-,20+,21+/m0/s1.
What are the key properties of N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide?
N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide has a molecular weight of 552.55 g/mol, XLogP of 2.33, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide is sourced from PubChem (CID 136731154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).