2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate

C28H36F2N6O6S — CID 70692083

IUPAC2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)OCC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C28H36F2N6O6S/c1-4-9-43-27-32-25(31-19-11-16(19)15-5-6-17(29)18(30)10-15)22-26(33-27)36(35-34-22)20-12-21(24(38)23(20)37)40-7-8-41-28(39)42-13-14(2)3/h5-6,10,14,16,19-21,23-24,37-38H,4,7-9,11-13H2,1-3H3,(H,31,32,33)/t16-,19+,20+,21-,23-,24+/m0/s1
InChIKeyUVGMWGVOLZFARX-MCHVBHGGSA-N
MW622.70 g/mol
LogP3.83
Rot. Bonds13

About 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate

2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate (PubChem CID 70692083) has the molecular formula C28H36F2N6O6S and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate
PubChem CID70692083
Molecular FormulaC28H36F2N6O6S
Molecular Weight622.70 g/mol
Exact Mass622.24
IUPAC Name2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)OCC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C28H36F2N6O6S/c1-4-9-43-27-32-25(31-19-11-16(19)15-5-6-17(29)18(30)10-15)22-26(33-27)36(35-34-22)20-12-21(24(38)23(20)37)40-7-8-41-28(39)42-13-14(2)3/h5-6,10,14,16,19-21,23-24,37-38H,4,7-9,11-13H2,1-3H3,(H,31,32,33)/t16-,19+,20+,21-,23-,24+/m0/s1
InChIKeyUVGMWGVOLZFARX-MCHVBHGGSA-N
XLogP3.83
TPSA153.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate?
The IUPAC name of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate (CID 70692083) is 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate.
What is the SMILES notation for 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate?
The canonical SMILES for 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)OCC(C)C)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate?
The InChIKey is UVGMWGVOLZFARX-MCHVBHGGSA-N. The full InChI is InChI=1S/C28H36F2N6O6S/c1-4-9-43-27-32-25(31-19-11-16(19)15-5-6-17(29)18(30)10-15)22-26(33-27)36(35-34-22)20-12-21(24(38)23(20)37)40-7-8-41-28(39)42-13-14(2)3/h5-6,10,14,16,19-21,23-24,37-38H,4,7-9,11-13H2,1-3H3,(H,31,32,33)/t16-,19+,20+,21-,23-,24+/m0/s1.
What are the key properties of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate?
2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate has a molecular weight of 622.70 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl 2-methylpropyl carbonate is sourced from PubChem (CID 70692083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).