1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea

C23H27N9O8S — CID 56664603

IUPAC1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea
SMILESCCNC(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)41(37,38)31-14-8-11(2)40-30-14/h4-10,16-18,21-22,24,33-35H,3H2,1-2H3,(H,30,31)(H2,25,26,28,29,36)/t16-,17+,18-,21?,22+/m0/s1
InChIKeyVVZNAPTWUAYRHJ-BUPJLPLLSA-N
MW589.59 g/mol
LogP0.11
Rot. Bonds9

About 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea

1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea (PubChem CID 56664603) has the molecular formula C23H27N9O8S and a molecular weight of 589.59 g/mol. Its IUPAC name is 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea
PubChem CID56664603
Molecular FormulaC23H27N9O8S
Molecular Weight589.59 g/mol
Exact Mass589.17
IUPAC Name1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea
SMILESCCNC(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)41(37,38)31-14-8-11(2)40-30-14/h4-10,16-18,21-22,24,33-35H,3H2,1-2H3,(H,30,31)(H2,25,26,28,29,36)/t16-,17+,18-,21?,22+/m0/s1
InChIKeyVVZNAPTWUAYRHJ-BUPJLPLLSA-N
XLogP0.11
TPSA238.88 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11295914
(3aR,4R,6S,6aS)-4-[6-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-5-[6-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 159986413
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 697515
1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 5113422
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
2,2,3,3-tetramethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 25035324
2-cyclohexylsulfanyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CID 25046310
2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706
2-(2-butan-2-ylphenoxy)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CID 2950699
(2S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[3-(pentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]oxolane-2-carboxamide;(4R,6S)-N-ethyl-2,2-dimethyl-4-[6-[[3-(pentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 158778546

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea (CID 56664603) is 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea is CCNC(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea?
The InChIKey is VVZNAPTWUAYRHJ-BUPJLPLLSA-N. The full InChI is InChI=1S/C23H27N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)41(37,38)31-14-8-11(2)40-30-14/h4-10,16-18,21-22,24,33-35H,3H2,1-2H3,(H,30,31)(H2,25,26,28,29,36)/t16-,17+,18-,21?,22+/m0/s1.
What are the key properties of 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea?
1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea has a molecular weight of 589.59 g/mol, XLogP of 0.11, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 56664603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).