[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C20H26ClN3O4 — CID 162017909

IUPAC[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(CC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C20H26ClN3O4/c1-20(2)27-15-14(10-25)26-18(16(15)28-20)24-8-7-12-13(9-11-5-3-4-6-11)22-19(21)23-17(12)24/h7-8,11,14-16,18,25H,3-6,9-10H2,1-2H3/t14-,15-,16-,18-/m1/s1
InChIKeyNCVZSWLRDIHZSM-YFHUEUNASA-N
MW407.90 g/mol
LogP3.23
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 162017909) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID162017909
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(CC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C20H26ClN3O4/c1-20(2)27-15-14(10-25)26-18(16(15)28-20)24-8-7-12-13(9-11-5-3-4-6-11)22-19(21)23-17(12)24/h7-8,11,14-16,18,25H,3-6,9-10H2,1-2H3/t14-,15-,16-,18-/m1/s1
InChIKeyNCVZSWLRDIHZSM-YFHUEUNASA-N
XLogP3.23
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 162017909) is [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(CC3CCCC3)nc(Cl)nc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is NCVZSWLRDIHZSM-YFHUEUNASA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-20(2)27-15-14(10-25)26-18(16(15)28-20)24-8-7-12-13(9-11-5-3-4-6-11)22-19(21)23-17(12)24/h7-8,11,14-16,18,25H,3-6,9-10H2,1-2H3/t14-,15-,16-,18-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 407.90 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 162017909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).