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

C21H23N7O8S — CID 140848353

IUPAC[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@H](O)C2O)c(=O)[nH]1
InChIInChI=1S/C21H23N7O8S/c22-21-25-18-15(19(32)26-21)24-9-28(18)20-17(31)16(30)13(36-20)8-35-37(33,34)27-14(29)6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,16-17,20,23,30-31H,5-6,8H2,(H,27,29)(H3,22,25,26,32)/t13-,16+,17?,20-/m1/s1
InChIKeyYAYYGLSQUPGOPX-OVRIGABQSA-N
MW533.52 g/mol
LogP-1.19
Rot. Bonds8

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

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate (PubChem CID 140848353) has the molecular formula C21H23N7O8S and a molecular weight of 533.52 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
PubChem CID140848353
Molecular FormulaC21H23N7O8S
Molecular Weight533.52 g/mol
Exact Mass533.13
IUPAC Name[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@H](O)C2O)c(=O)[nH]1
InChIInChI=1S/C21H23N7O8S/c22-21-25-18-15(19(32)26-21)24-9-28(18)20-17(31)16(30)13(36-20)8-35-37(33,34)27-14(29)6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,16-17,20,23,30-31H,5-6,8H2,(H,27,29)(H3,22,25,26,32)/t13-,16+,17?,20-/m1/s1
InChIKeyYAYYGLSQUPGOPX-OVRIGABQSA-N
XLogP-1.19
TPSA227.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
CID 134320038
[(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
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566260
N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 170548836
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
CID 136601913

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate (CID 140848353) is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate.
What is the SMILES notation for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate is Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@H](O)C2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
The InChIKey is YAYYGLSQUPGOPX-OVRIGABQSA-N. The full InChI is InChI=1S/C21H23N7O8S/c22-21-25-18-15(19(32)26-21)24-9-28(18)20-17(31)16(30)13(36-20)8-35-37(33,34)27-14(29)6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,16-17,20,23,30-31H,5-6,8H2,(H,27,29)(H3,22,25,26,32)/t13-,16+,17?,20-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate has a molecular weight of 533.52 g/mol, XLogP of -1.19, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate is sourced from PubChem (CID 140848353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).