(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid

C4H13NO11P4 — CID 3340258

IUPAC(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid
SMILESCC1(P(=O)(O)O)NC(C)(P(=O)(O)O)P(=O)(O)OP1(=O)O
InChIInChI=1S/C4H13NO11P4/c1-3(17(6,7)8)5-4(2,18(9,10)11)20(14,15)16-19(3,12)13/h5H,1-2H3,(H,12,13)(H,14,15)(H2,6,7,8)(H2,9,10,11)
InChIKeyOBFLWZKHMPTFRG-UHFFFAOYSA-N
MW375.04 g/mol
LogP-0.32
Rot. Bonds2

About (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid

(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid (PubChem CID 3340258) has the molecular formula C4H13NO11P4 and a molecular weight of 375.04 g/mol. Its IUPAC name is (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid
PubChem CID3340258
Molecular FormulaC4H13NO11P4
Molecular Weight375.04 g/mol
Exact Mass374.94
IUPAC Name(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid
SMILESCC1(P(=O)(O)O)NC(C)(P(=O)(O)O)P(=O)(O)OP1(=O)O
InChIInChI=1S/C4H13NO11P4/c1-3(17(6,7)8)5-4(2,18(9,10)11)20(14,15)16-19(3,12)13/h5H,1-2H3,(H,12,13)(H,14,15)(H2,6,7,8)(H2,9,10,11)
InChIKeyOBFLWZKHMPTFRG-UHFFFAOYSA-N
XLogP-0.32
TPSA210.92 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid?
The IUPAC name of (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid (CID 3340258) is (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid.
What is the SMILES notation for (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid?
The canonical SMILES for (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid is CC1(P(=O)(O)O)NC(C)(P(=O)(O)O)P(=O)(O)OP1(=O)O.
What is the InChIKey of (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid?
The InChIKey is OBFLWZKHMPTFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO11P4/c1-3(17(6,7)8)5-4(2,18(9,10)11)20(14,15)16-19(3,12)13/h5H,1-2H3,(H,12,13)(H,14,15)(H2,6,7,8)(H2,9,10,11).
What are the key properties of (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid?
(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid has a molecular weight of 375.04 g/mol, XLogP of -0.32, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid is sourced from PubChem (CID 3340258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).