[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate

C12H26O22P4-4 — CID 158037755

IUPAC[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate
SMILESCOP(=O)([O-])OCC(COCOP(=O)([O-])OCO)(COCOP(=O)([O-])OCO)COCOP(=O)([O-])OCO
InChIInChI=1S/C12H30O22P4/c1-24-35(16,17)28-5-12(2-25-9-32-36(18,19)29-6-13,3-26-10-33-37(20,21)30-7-14)4-27-11-34-38(22,23)31-8-15/h13-15H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4
InChIKeyFHYVAOSQQHAGAK-UHFFFAOYSA-J
MW646.21 g/mol
LogP-3.62
Rot. Bonds25

About [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate

[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate (PubChem CID 158037755) has the molecular formula C12H26O22P4-4 and a molecular weight of 646.21 g/mol. Its IUPAC name is [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate.

Molecular Properties

Compound Name[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate
PubChem CID158037755
Molecular FormulaC12H26O22P4-4
Molecular Weight646.21 g/mol
Exact Mass645.99
IUPAC Name[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate
SMILESCOP(=O)([O-])OCC(COCOP(=O)([O-])OCO)(COCOP(=O)([O-])OCO)COCOP(=O)([O-])OCO
InChIInChI=1S/C12H30O22P4/c1-24-35(16,17)28-5-12(2-25-9-32-36(18,19)29-6-13,3-26-10-33-37(20,21)30-7-14)4-27-11-34-38(22,23)31-8-15/h13-15H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4
InChIKeyFHYVAOSQQHAGAK-UHFFFAOYSA-J
XLogP-3.62
TPSA322.74 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 5-3.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate?
The IUPAC name of [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate (CID 158037755) is [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate.
What is the SMILES notation for [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate?
The canonical SMILES for [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate is COP(=O)([O-])OCC(COCOP(=O)([O-])OCO)(COCOP(=O)([O-])OCO)COCOP(=O)([O-])OCO.
What is the InChIKey of [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate?
The InChIKey is FHYVAOSQQHAGAK-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H30O22P4/c1-24-35(16,17)28-5-12(2-25-9-32-36(18,19)29-6-13,3-26-10-33-37(20,21)30-7-14)4-27-11-34-38(22,23)31-8-15/h13-15H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-4.
What are the key properties of [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate?
[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate has a molecular weight of 646.21 g/mol, XLogP of -3.62, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate is sourced from PubChem (CID 158037755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).