3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate

C19H22IN3O6S — CID 150932988

IUPAC3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESC[C@H]1O[C@@H](n2cc(I)c(NC(=O)OCCCSc3ccccc3)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22IN3O6S/c1-11-14(24)15(25)17(29-11)23-10-13(20)16(21-18(23)26)22-19(27)28-8-5-9-30-12-6-3-2-4-7-12/h2-4,6-7,10-11,14-15,17,24-25H,5,8-9H2,1H3,(H,21,22,26,27)/t11-,14-,15-,17-/m1/s1
InChIKeyLGKOSJFVRDAEOB-BNGXUDDSSA-N
MW547.37 g/mol
LogP2.22
Rot. Bonds7

About 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate

3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (PubChem CID 150932988) has the molecular formula C19H22IN3O6S and a molecular weight of 547.37 g/mol. Its IUPAC name is 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
PubChem CID150932988
Molecular FormulaC19H22IN3O6S
Molecular Weight547.37 g/mol
Exact Mass547.03
IUPAC Name3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESC[C@H]1O[C@@H](n2cc(I)c(NC(=O)OCCCSc3ccccc3)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22IN3O6S/c1-11-14(24)15(25)17(29-11)23-10-13(20)16(21-18(23)26)22-19(27)28-8-5-9-30-12-6-3-2-4-7-12/h2-4,6-7,10-11,14-15,17,24-25H,5,8-9H2,1H3,(H,21,22,26,27)/t11-,14-,15-,17-/m1/s1
InChIKeyLGKOSJFVRDAEOB-BNGXUDDSSA-N
XLogP2.22
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (CID 150932988) is 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is C[C@H]1O[C@@H](n2cc(I)c(NC(=O)OCCCSc3ccccc3)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is LGKOSJFVRDAEOB-BNGXUDDSSA-N. The full InChI is InChI=1S/C19H22IN3O6S/c1-11-14(24)15(25)17(29-11)23-10-13(20)16(21-18(23)26)22-19(27)28-8-5-9-30-12-6-3-2-4-7-12/h2-4,6-7,10-11,14-15,17,24-25H,5,8-9H2,1H3,(H,21,22,26,27)/t11-,14-,15-,17-/m1/s1.
What are the key properties of 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 547.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 150932988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).