[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate

C24H29N9O8S — CID 44593535

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H29N9O8S/c1-11(25)22(36)31-15(6-12-7-27-14-5-3-2-4-13(12)14)23(37)32-42(38,39)40-8-16-18(34)19(35)24(41-16)33-10-30-17-20(26)28-9-29-21(17)33/h2-5,7,9-11,15-16,18-19,24,27,34-35H,6,8,25H2,1H3,(H,31,36)(H,32,37)(H2,26,28,29)/t11-,15-,16+,18+,19+,24+/m0/s1
InChIKeyQFEYHMVUUAIDRD-ONARIHRQSA-N
MW603.62 g/mol
LogP-2.04
Rot. Bonds10

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate (PubChem CID 44593535) has the molecular formula C24H29N9O8S and a molecular weight of 603.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
PubChem CID44593535
Molecular FormulaC24H29N9O8S
Molecular Weight603.62 g/mol
Exact Mass603.19
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H29N9O8S/c1-11(25)22(36)31-15(6-12-7-27-14-5-3-2-4-13(12)14)23(37)32-42(38,39)40-8-16-18(34)19(35)24(41-16)33-10-30-17-20(26)28-9-29-21(17)33/h2-5,7,9-11,15-16,18-19,24,27,34-35H,6,8,25H2,1H3,(H,31,36)(H,32,37)(H2,26,28,29)/t11-,15-,16+,18+,19+,24+/m0/s1
InChIKeyQFEYHMVUUAIDRD-ONARIHRQSA-N
XLogP-2.04
TPSA262.69 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 5-2.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate with MolForge

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Launch Full Analysis

Related Compounds

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
CID 155526371
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid
CID 11605556
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
CID 162672877
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
CID 164817715
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 3003367
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
CID 119081235
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfamate
CID 89168338

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate (CID 44593535) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate is C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
The InChIKey is QFEYHMVUUAIDRD-ONARIHRQSA-N. The full InChI is InChI=1S/C24H29N9O8S/c1-11(25)22(36)31-15(6-12-7-27-14-5-3-2-4-13(12)14)23(37)32-42(38,39)40-8-16-18(34)19(35)24(41-16)33-10-30-17-20(26)28-9-29-21(17)33/h2-5,7,9-11,15-16,18-19,24,27,34-35H,6,8,25H2,1H3,(H,31,36)(H,32,37)(H2,26,28,29)/t11-,15-,16+,18+,19+,24+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate has a molecular weight of 603.62 g/mol, XLogP of -2.04, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate is sourced from PubChem (CID 44593535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).