2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol

C28H37F2N5O8S — CID 134177071

IUPAC2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(SC2OC(CO)C(O)C(N(N)/C=C(\N)c3cccc(F)c3)C2O)C1O)c1cccc(F)c1
InChIInChI=1S/C28H37F2N5O8S/c29-15-5-1-3-13(7-15)17(31)9-34-21-23(38)19(11-36)42-27(25(21)40)44-28-26(41)22(24(39)20(12-37)43-28)35(33)10-18(32)14-4-2-6-16(30)8-14/h1-10,19-28,34,36-41H,11-12,31-33H2/b17-9-,18-10-
InChIKeyRNXRMGDVVYDGTD-XFQWXJFMSA-N
MW641.69 g/mol
LogP-1.71
Rot. Bonds10

About 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol

2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134177071) has the molecular formula C28H37F2N5O8S and a molecular weight of 641.69 g/mol. Its IUPAC name is 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134177071
Molecular FormulaC28H37F2N5O8S
Molecular Weight641.69 g/mol
Exact Mass641.23
IUPAC Name2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(SC2OC(CO)C(O)C(N(N)/C=C(\N)c3cccc(F)c3)C2O)C1O)c1cccc(F)c1
InChIInChI=1S/C28H37F2N5O8S/c29-15-5-1-3-13(7-15)17(31)9-34-21-23(38)19(11-36)42-27(25(21)40)44-28-26(41)22(24(39)20(12-37)43-28)35(33)10-18(32)14-4-2-6-16(30)8-14/h1-10,19-28,34,36-41H,11-12,31-33H2/b17-9-,18-10-
InChIKeyRNXRMGDVVYDGTD-XFQWXJFMSA-N
XLogP-1.71
TPSA233.17 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 5-1.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol (CID 134177071) is 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(SC2OC(CO)C(O)C(N(N)/C=C(\N)c3cccc(F)c3)C2O)C1O)c1cccc(F)c1.
What is the InChIKey of 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is RNXRMGDVVYDGTD-XFQWXJFMSA-N. The full InChI is InChI=1S/C28H37F2N5O8S/c29-15-5-1-3-13(7-15)17(31)9-34-21-23(38)19(11-36)42-27(25(21)40)44-28-26(41)22(24(39)20(12-37)43-28)35(33)10-18(32)14-4-2-6-16(30)8-14/h1-10,19-28,34,36-41H,11-12,31-33H2/b17-9-,18-10-.
What are the key properties of 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 641.69 g/mol, XLogP of -1.71, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134177071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).