N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide

C38H35N7O5 — CID 11146786

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
SMILESO=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)ncnc21)c1ccc2ccccc2c1
InChIInChI=1S/C38H35N7O5/c46-19-31-34(47)32(44-37(48)26-11-10-24-8-4-5-9-25(24)16-26)38(50-31)45-22-43-33-35(41-21-42-36(33)45)39-15-14-27-18-40-30-13-12-28(17-29(27)30)49-20-23-6-2-1-3-7-23/h1-13,16-18,21-22,31-32,34,38,40,46-47H,14-15,19-20H2,(H,44,48)(H,39,41,42)/t31-,32-,34-,38-/m1/s1
InChIKeyHCLAMIWIPYTQEV-MKAYBMDOSA-N
MW669.74 g/mol
LogP4.74
Rot. Bonds11

About N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide (PubChem CID 11146786) has the molecular formula C38H35N7O5 and a molecular weight of 669.74 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
PubChem CID11146786
Molecular FormulaC38H35N7O5
Molecular Weight669.74 g/mol
Exact Mass669.27
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
SMILESO=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)ncnc21)c1ccc2ccccc2c1
InChIInChI=1S/C38H35N7O5/c46-19-31-34(47)32(44-37(48)26-11-10-24-8-4-5-9-25(24)16-26)38(50-31)45-22-43-33-35(41-21-42-36(33)45)39-15-14-27-18-40-30-13-12-28(17-29(27)30)49-20-23-6-2-1-3-7-23/h1-13,16-18,21-22,31-32,34,38,40,46-47H,14-15,19-20H2,(H,44,48)(H,39,41,42)/t31-,32-,34-,38-/m1/s1
InChIKeyHCLAMIWIPYTQEV-MKAYBMDOSA-N
XLogP4.74
TPSA159.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.74
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide with MolForge

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Related Compounds

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]-4-methoxyquinoline-2-carboxamide
CID 11735137
(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
CID 10918310
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 24832765
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978721
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771661
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(7-methylnaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978725
N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide
CID 10973372
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
CID 11050034
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 154430284
(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol
CID 146830170
(2S)-6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 102126269

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide (CID 11146786) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide is O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)ncnc21)c1ccc2ccccc2c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide?
The InChIKey is HCLAMIWIPYTQEV-MKAYBMDOSA-N. The full InChI is InChI=1S/C38H35N7O5/c46-19-31-34(47)32(44-37(48)26-11-10-24-8-4-5-9-25(24)16-26)38(50-31)45-22-43-33-35(41-21-42-36(33)45)39-15-14-27-18-40-30-13-12-28(17-29(27)30)49-20-23-6-2-1-3-7-23/h1-13,16-18,21-22,31-32,34,38,40,46-47H,14-15,19-20H2,(H,44,48)(H,39,41,42)/t31-,32-,34-,38-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide has a molecular weight of 669.74 g/mol, XLogP of 4.74, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 11146786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).