[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate

C33H44N7O10P — CID 170108244

IUPAC[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc([C@H]4C[C@@H](OC(=O)NC(C)C)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
InChIInChI=1S/C33H44N7O10P/c1-19(2)35-32(42)49-23-13-26(47-17-23)24-14-28(36-31-25-12-22(16-46-7)37-39(25)9-8-34-31)40(38-24)18-48-29(41)15-33(5,6)30-21(4)10-20(3)11-27(30)50-51(43,44)45/h8-12,14,19,23,26H,13,15-18H2,1-7H3,(H,34,36)(H,35,42)(H2,43,44,45)/t23-,26-/m1/s1
InChIKeyBOWNAXXGRDAZDV-ZEQKJWHPSA-N
MW729.73 g/mol
LogP4.74
Rot. Bonds14

About [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate

[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate (PubChem CID 170108244) has the molecular formula C33H44N7O10P and a molecular weight of 729.73 g/mol. Its IUPAC name is [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
PubChem CID170108244
Molecular FormulaC33H44N7O10P
Molecular Weight729.73 g/mol
Exact Mass729.29
IUPAC Name[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc([C@H]4C[C@@H](OC(=O)NC(C)C)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
InChIInChI=1S/C33H44N7O10P/c1-19(2)35-32(42)49-23-13-26(47-17-23)24-14-28(36-31-25-12-22(16-46-7)37-39(25)9-8-34-31)40(38-24)18-48-29(41)15-33(5,6)30-21(4)10-20(3)11-27(30)50-51(43,44)45/h8-12,14,19,23,26H,13,15-18H2,1-7H3,(H,34,36)(H,35,42)(H2,43,44,45)/t23-,26-/m1/s1
InChIKeyBOWNAXXGRDAZDV-ZEQKJWHPSA-N
XLogP4.74
TPSA209.89 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.73
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?
The IUPAC name of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate (CID 170108244) is [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate.
What is the SMILES notation for [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?
The canonical SMILES for [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate is COCc1cc2c(Nc3cc([C@H]4C[C@@H](OC(=O)NC(C)C)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1.
What is the InChIKey of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?
The InChIKey is BOWNAXXGRDAZDV-ZEQKJWHPSA-N. The full InChI is InChI=1S/C33H44N7O10P/c1-19(2)35-32(42)49-23-13-26(47-17-23)24-14-28(36-31-25-12-22(16-46-7)37-39(25)9-8-34-31)40(38-24)18-48-29(41)15-33(5,6)30-21(4)10-20(3)11-27(30)50-51(43,44)45/h8-12,14,19,23,26H,13,15-18H2,1-7H3,(H,34,36)(H,35,42)(H2,43,44,45)/t23-,26-/m1/s1.
What are the key properties of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?
[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate has a molecular weight of 729.73 g/mol, XLogP of 4.74, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 170108244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).