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

C22H26N8O5 — CID 70880623

IUPAC1-[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
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC21
InChIInChI=1S/C22H26N8O5/c1-22(2)34-15-13(9-24-20(31)23-3)33-19(16(15)35-22)30-11-27-14-17(25-10-26-18(14)30)29-21(32)28-12-7-5-4-6-8-12/h4-8,10-11,13,15-16,19H,9H2,1-3H3,(H2,23,24,31)(H2,25,26,28,29,32)/t13-,15?,16?,19-/m1/s1
InChIKeyHMWGCNUDNQHGBX-BECUHMJXSA-N
MW482.50 g/mol
LogP1.82
Rot. Bonds5

About 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

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 (PubChem CID 70880623) has the molecular formula C22H26N8O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID70880623
Molecular FormulaC22H26N8O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name1-[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
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC21
InChIInChI=1S/C22H26N8O5/c1-22(2)34-15-13(9-24-20(31)23-3)33-19(16(15)35-22)30-11-27-14-17(25-10-26-18(14)30)29-21(32)28-12-7-5-4-6-8-12/h4-8,10-11,13,15-16,19H,9H2,1-3H3,(H2,23,24,31)(H2,25,26,28,29,32)/t13-,15?,16?,19-/m1/s1
InChIKeyHMWGCNUDNQHGBX-BECUHMJXSA-N
XLogP1.82
TPSA153.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11341793
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
1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 59658843
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
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
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea
CID 56950105
(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid
CID 159551964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC21.
What is the InChIKey of 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?
The InChIKey is HMWGCNUDNQHGBX-BECUHMJXSA-N. The full InChI is InChI=1S/C22H26N8O5/c1-22(2)34-15-13(9-24-20(31)23-3)33-19(16(15)35-22)30-11-27-14-17(25-10-26-18(14)30)29-21(32)28-12-7-5-4-6-8-12/h4-8,10-11,13,15-16,19H,9H2,1-3H3,(H2,23,24,31)(H2,25,26,28,29,32)/t13-,15?,16?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.50 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70880623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).