cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol

C12H20FN5O2S — CID 144529055

IUPACcis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol
SMILESCCCSc1nc(N)c(N)c(NC2C[C@H](O)C(O)[C@@H]2F)n1
InChIInChI=1S/C12H20FN5O2S/c1-2-3-21-12-17-10(15)8(14)11(18-12)16-5-4-6(19)9(20)7(5)13/h5-7,9,19-20H,2-4,14H2,1H3,(H3,15,16,17,18)/t5?,6-,7+,9?/m0/s1
InChIKeyWBELLQHJQBPEDZ-ANOPUHLUSA-N
MW317.39 g/mol
LogP0.39
Rot. Bonds5

About cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol

cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol (PubChem CID 144529055) has the molecular formula C12H20FN5O2S and a molecular weight of 317.39 g/mol. Its IUPAC name is cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol
PubChem CID144529055
Molecular FormulaC12H20FN5O2S
Molecular Weight317.39 g/mol
Exact Mass317.13
IUPAC Namecis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol
SMILESCCCSc1nc(N)c(N)c(NC2C[C@H](O)C(O)[C@@H]2F)n1
InChIInChI=1S/C12H20FN5O2S/c1-2-3-21-12-17-10(15)8(14)11(18-12)16-5-4-6(19)9(20)7(5)13/h5-7,9,19-20H,2-4,14H2,1H3,(H3,15,16,17,18)/t5?,6-,7+,9?/m0/s1
InChIKeyWBELLQHJQBPEDZ-ANOPUHLUSA-N
XLogP0.39
TPSA130.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol with MolForge

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Related Compounds

2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol
CID 144529004
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
(1R,2R,3S,5R)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258403
acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol
CID 144529026
2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
CID 144529089
2-[[(3aR,4S,6R,6aS)-6-[[6-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 146014516
(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
CID 144528987
4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol
CID 144805978
6-chloro-4-N-(3-propylcyclopentyl)-2-propylsulfanylpyrimidine-4,5-diamine
CID 166876327
4-N-(3-methylpentyl)-2-propylsulfanylpyrimidine-4,5,6-triamine
CID 144529172
4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89036173
2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-bromo-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 90466255

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol?
The IUPAC name of cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol (CID 144529055) is cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol is CCCSc1nc(N)c(N)c(NC2C[C@H](O)C(O)[C@@H]2F)n1.
What is the InChIKey of cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol?
The InChIKey is WBELLQHJQBPEDZ-ANOPUHLUSA-N. The full InChI is InChI=1S/C12H20FN5O2S/c1-2-3-21-12-17-10(15)8(14)11(18-12)16-5-4-6(19)9(20)7(5)13/h5-7,9,19-20H,2-4,14H2,1H3,(H3,15,16,17,18)/t5?,6-,7+,9?/m0/s1.
What are the key properties of cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol?
cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol has a molecular weight of 317.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol is sourced from PubChem (CID 144529055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).