[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid

C30H45ClN7O14PS — CID 174230627

About [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid

[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid (PubChem CID 174230627) has the molecular formula C30H45ClN7O14PS and a molecular weight of 826.22 g/mol. Its IUPAC name is [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid.

Molecular Properties

• Compound Name: [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid
• PubChem CID: 174230627
• Molecular Formula: C30H45ClN7O14PS
• Molecular Weight: 826.22 g/mol
• Exact Mass: 825.22
• IUPAC Name: [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid
• SMILES: CCOP(=O)(OCC)C(COC)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)O)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)N=S(C)(=O)NC(=O)OC
• InChI: InChI=1S/C30H45ClN7O14PS/c1-8-48-53(43,49-9-2)30(16-45-5,25(39)35-54(7,44)36-27(40)46-6)47-15-19-20-21(52-29(3,4)51-20)24(50-19)38-23-18(14-32-38)22(33-26(31)34-23)37(28(41)42)17-12-10-11-13-17/h14,17,19-21,24H,8-13,15-16H2,1-7H3,(H,41,42)(H,35,36,39,40,44)/t19-,20-,21-,24-,30?,54?/m1/s1
• InChIKey: BTIAOWVJFNFWMC-CDYJRLFXSA-N
• XLogP: 3.85
• TPSA: 250.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.22
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid?

The IUPAC name of [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid (CID 174230627) is [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid.

What is the SMILES notation for [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid?

The canonical SMILES for [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid is CCOP(=O)(OCC)C(COC)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)O)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)N=S(C)(=O)NC(=O)OC.

What is the InChIKey of [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid?

The InChIKey is BTIAOWVJFNFWMC-CDYJRLFXSA-N. The full InChI is InChI=1S/C30H45ClN7O14PS/c1-8-48-53(43,49-9-2)30(16-45-5,25(39)35-54(7,44)36-27(40)46-6)47-15-19-20-21(52-29(3,4)51-20)24(50-19)38-23-18(14-32-38)22(33-26(31)34-23)37(28(41)42)17-12-10-11-13-17/h14,17,19-21,24H,8-13,15-16H2,1-7H3,(H,41,42)(H,35,36,39,40,44)/t19-,20-,21-,24-,30?,54?/m1/s1.

What are the key properties of [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid?

[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid has a molecular weight of 826.22 g/mol, XLogP of 3.85, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-3-methoxy-1-[[(methoxycarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-cyclopentylcarbamic acid is sourced from PubChem (CID 174230627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).