1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea

C27H28N8O7S — CID 11169419

IUPAC1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
SMILESCS(=O)(=O)NC(=O)NCC1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(Cc3ccccc3)OC12
InChIInChI=1S/C27H28N8O7S/c1-43(38,39)34-26(36)28-13-18-21-22(42-19(41-21)12-16-8-4-2-5-9-16)25(40-18)35-15-31-20-23(29-14-30-24(20)35)33-27(37)32-17-10-6-3-7-11-17/h2-11,14-15,18-19,21-22,25H,12-13H2,1H3,(H2,28,34,36)(H2,29,30,32,33,37)
InChIKeyMOHHAVNREZOMSJ-UHFFFAOYSA-N
MW608.64 g/mol
LogP1.98
Rot. Bonds8

About 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea

1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea (PubChem CID 11169419) has the molecular formula C27H28N8O7S and a molecular weight of 608.64 g/mol. Its IUPAC name is 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
PubChem CID11169419
Molecular FormulaC27H28N8O7S
Molecular Weight608.64 g/mol
Exact Mass608.18
IUPAC Name1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
SMILESCS(=O)(=O)NC(=O)NCC1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(Cc3ccccc3)OC12
InChIInChI=1S/C27H28N8O7S/c1-43(38,39)34-26(36)28-13-18-21-22(42-19(41-21)12-16-8-4-2-5-9-16)25(40-18)35-15-31-20-23(29-14-30-24(20)35)33-27(37)32-17-10-6-3-7-11-17/h2-11,14-15,18-19,21-22,25H,12-13H2,1H3,(H2,28,34,36)(H2,29,30,32,33,37)
InChIKeyMOHHAVNREZOMSJ-UHFFFAOYSA-N
XLogP1.98
TPSA187.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea with MolForge

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Related Compounds

3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 24769595
1-[9-[(4R,6R)-2,2-dimethyl-6-[(methylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 70880623
2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
CID 59812746
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-amino-2-carboxyethyl)phosphinate
CID 59812458
1-[9-[(2R,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 123755856
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-(carboxymethyl)phosphinate;[[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-benzylphosphinate;[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-benzylphosphinate
CID 160657670
2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
CID 154104965
2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid
CID 90946107
2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 69302874
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-2-oxoethyl]benzoic acid
CID 59659018

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?
The IUPAC name of 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea (CID 11169419) is 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea.
What is the SMILES notation for 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?
The canonical SMILES for 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea is CS(=O)(=O)NC(=O)NCC1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(Cc3ccccc3)OC12.
What is the InChIKey of 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?
The InChIKey is MOHHAVNREZOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O7S/c1-43(38,39)34-26(36)28-13-18-21-22(42-19(41-21)12-16-8-4-2-5-9-16)25(40-18)35-15-31-20-23(29-14-30-24(20)35)33-27(37)32-17-10-6-3-7-11-17/h2-11,14-15,18-19,21-22,25H,12-13H2,1H3,(H2,28,34,36)(H2,29,30,32,33,37).
What are the key properties of 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?
1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea has a molecular weight of 608.64 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[2-benzyl-6-[(methylsulfonylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea is sourced from PubChem (CID 11169419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).