(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol

C21H45O16P9 — CID 58402941

IUPAC(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol
SMILESC=CCOC1OC(COP)[C@H](O[C@@H]2OC(COP)[C@H](O[C@@H]3OC(COP)[C@H](OP)[C@H](O)C3OP)[C@H](OP)C2OP)[C@H](OP)[C@H]1OP
InChIInChI=1S/C21H45O16P9/c1-2-3-23-19-17(36-45)15(34-43)12(8(27-19)5-25-39)31-21-18(37-46)16(35-44)13(9(29-21)6-26-40)30-20-14(33-42)10(22)11(32-41)7(28-20)4-24-38/h2,7-22H,1,3-6,38-46H2/t7?,8?,9?,10-,11-,12-,13-,14?,15-,16-,17+,18?,19?,20-,21-/m0/s1
InChIKeyMZPAQKBKGJURHS-NZRAFKELSA-N
MW832.34 g/mol
LogP0.97
Rot. Bonds19

About (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol

(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol (PubChem CID 58402941) has the molecular formula C21H45O16P9 and a molecular weight of 832.34 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol
PubChem CID58402941
Molecular FormulaC21H45O16P9
Molecular Weight832.34 g/mol
Exact Mass832.03
IUPAC Name(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol
SMILESC=CCOC1OC(COP)[C@H](O[C@@H]2OC(COP)[C@H](O[C@@H]3OC(COP)[C@H](OP)[C@H](O)C3OP)[C@H](OP)C2OP)[C@H](OP)[C@H]1OP
InChIInChI=1S/C21H45O16P9/c1-2-3-23-19-17(36-45)15(34-43)12(8(27-19)5-25-39)31-21-18(37-46)16(35-44)13(9(29-21)6-26-40)30-20-14(33-42)10(22)11(32-41)7(28-20)4-24-38/h2,7-22H,1,3-6,38-46H2/t7?,8?,9?,10-,11-,12-,13-,14?,15-,16-,17+,18?,19?,20-,21-/m0/s1
InChIKeyMZPAQKBKGJURHS-NZRAFKELSA-N
XLogP0.97
TPSA158.68 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol?
The IUPAC name of (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol (CID 58402941) is (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol?
The canonical SMILES for (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol is C=CCOC1OC(COP)[C@H](O[C@@H]2OC(COP)[C@H](O[C@@H]3OC(COP)[C@H](OP)[C@H](O)C3OP)[C@H](OP)C2OP)[C@H](OP)[C@H]1OP.
What is the InChIKey of (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol?
The InChIKey is MZPAQKBKGJURHS-NZRAFKELSA-N. The full InChI is InChI=1S/C21H45O16P9/c1-2-3-23-19-17(36-45)15(34-43)12(8(27-19)5-25-39)31-21-18(37-46)16(35-44)13(9(29-21)6-26-40)30-20-14(33-42)10(22)11(32-41)7(28-20)4-24-38/h2,7-22H,1,3-6,38-46H2/t7?,8?,9?,10-,11-,12-,13-,14?,15-,16-,17+,18?,19?,20-,21-/m0/s1.
What are the key properties of (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol?
(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol has a molecular weight of 832.34 g/mol, XLogP of 0.97, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol is sourced from PubChem (CID 58402941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).