(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol

C23H27F2N7O4S — CID 138631030

IUPAC(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](N=O)[C@H]3O)c2n1
InChIInChI=1S/C23H27F2N7O4S/c1-2-7-37-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)19-22(28-23)32(31-29-19)16-10-17(36-6-5-33)18(30-35)20(16)34/h3-4,8,12,15-18,20,33-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,18+,20-/m0/s1
InChIKeyOKKRKRWMBFCTTC-UATHTZGPSA-N
MW535.58 g/mol
LogP2.79
Rot. Bonds11

About (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol

(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol (PubChem CID 138631030) has the molecular formula C23H27F2N7O4S and a molecular weight of 535.58 g/mol. Its IUPAC name is (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol
PubChem CID138631030
Molecular FormulaC23H27F2N7O4S
Molecular Weight535.58 g/mol
Exact Mass535.18
IUPAC Name(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](N=O)[C@H]3O)c2n1
InChIInChI=1S/C23H27F2N7O4S/c1-2-7-37-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)19-22(28-23)32(31-29-19)16-10-17(36-6-5-33)18(30-35)20(16)34/h3-4,8,12,15-18,20,33-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,18+,20-/m0/s1
InChIKeyOKKRKRWMBFCTTC-UATHTZGPSA-N
XLogP2.79
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol?
The IUPAC name of (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol (CID 138631030) is (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol.
What is the SMILES notation for (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol?
The canonical SMILES for (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](N=O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol?
The InChIKey is OKKRKRWMBFCTTC-UATHTZGPSA-N. The full InChI is InChI=1S/C23H27F2N7O4S/c1-2-7-37-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)19-22(28-23)32(31-29-19)16-10-17(36-6-5-33)18(30-35)20(16)34/h3-4,8,12,15-18,20,33-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,18+,20-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol?
(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol has a molecular weight of 535.58 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol is sourced from PubChem (CID 138631030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).