1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol

C29H41N4O8P — CID 146506770

IUPAC1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol
SMILESCCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C#CC4(O)CC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C29H41N4O8P/c1-5-37-42(35,38-6-2)18-36-17-21-23-24(41-28(3,4)40-23)27(39-21)33-16-12-20-25(30-19-9-7-8-10-19)31-22(32-26(20)33)11-13-29(34)14-15-29/h12,16,19,21,23-24,27,34H,5-10,14-15,17-18H2,1-4H3,(H,30,31,32)/t21-,23-,24-,27-/m1/s1
InChIKeyYMQUASNPMGBXLN-VBHAUSMQSA-N
MW604.64 g/mol
LogP4.32
Rot. Bonds11

About 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol

1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol (PubChem CID 146506770) has the molecular formula C29H41N4O8P and a molecular weight of 604.64 g/mol. Its IUPAC name is 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol
PubChem CID146506770
Molecular FormulaC29H41N4O8P
Molecular Weight604.64 g/mol
Exact Mass604.27
IUPAC Name1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol
SMILESCCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C#CC4(O)CC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C29H41N4O8P/c1-5-37-42(35,38-6-2)18-36-17-21-23-24(41-28(3,4)40-23)27(39-21)33-16-12-20-25(30-19-9-7-8-10-19)31-22(32-26(20)33)11-13-29(34)14-15-29/h12,16,19,21,23-24,27,34H,5-10,14-15,17-18H2,1-4H3,(H,30,31,32)/t21-,23-,24-,27-/m1/s1
InChIKeyYMQUASNPMGBXLN-VBHAUSMQSA-N
XLogP4.32
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol (CID 146506770) is 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol is CCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C#CC4(O)CC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.
What is the InChIKey of 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol?
The InChIKey is YMQUASNPMGBXLN-VBHAUSMQSA-N. The full InChI is InChI=1S/C29H41N4O8P/c1-5-37-42(35,38-6-2)18-36-17-21-23-24(41-28(3,4)40-23)27(39-21)33-16-12-20-25(30-19-9-7-8-10-19)31-22(32-26(20)33)11-13-29(34)14-15-29/h12,16,19,21,23-24,27,34H,5-10,14-15,17-18H2,1-4H3,(H,30,31,32)/t21-,23-,24-,27-/m1/s1.
What are the key properties of 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol?
1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol has a molecular weight of 604.64 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-2-yl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 146506770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).