(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate

C6H17N4O14P3 — CID 87536738

IUPAC(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate
SMILESNC(=O)OP(=O)(OC(N)=O)OC(N)=O.NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H6N3O7P.C3H11NO7P2/c4-1(7)11-14(10,12-2(5)8)13-3(6)9;4-2-1-3(5,12(6,7)8)13(9,10)11/h(H2,4,7)(H2,5,8)(H2,6,9);5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyVVLJEQSXPDLTCU-UHFFFAOYSA-N
MW462.14 g/mol
LogP-2.28
Rot. Bonds7

About (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate (PubChem CID 87536738) has the molecular formula C6H17N4O14P3 and a molecular weight of 462.14 g/mol. Its IUPAC name is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate.

Molecular Properties

Compound Name(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate
PubChem CID87536738
Molecular FormulaC6H17N4O14P3
Molecular Weight462.14 g/mol
Exact Mass462.00
IUPAC Name(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate
SMILESNC(=O)OP(=O)(OC(N)=O)OC(N)=O.NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H6N3O7P.C3H11NO7P2/c4-1(7)11-14(10,12-2(5)8)13-3(6)9;4-2-1-3(5,12(6,7)8)13(9,10)11/h(H2,4,7)(H2,5,8)(H2,6,9);5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyVVLJEQSXPDLTCU-UHFFFAOYSA-N
XLogP-2.28
TPSA335.34 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.14
LogP ≤ 5-2.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346
[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
CID 139914990
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
CID 130206263
CID 130206263
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
CID 87130155
disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate
CID 45358001
tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
CID 72645123
[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
CID 88540379
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate?
The IUPAC name of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate (CID 87536738) is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate.
What is the SMILES notation for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate?
The canonical SMILES for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate is NC(=O)OP(=O)(OC(N)=O)OC(N)=O.NCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate?
The InChIKey is VVLJEQSXPDLTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N3O7P.C3H11NO7P2/c4-1(7)11-14(10,12-2(5)8)13-3(6)9;4-2-1-3(5,12(6,7)8)13(9,10)11/h(H2,4,7)(H2,5,8)(H2,6,9);5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate?
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate has a molecular weight of 462.14 g/mol, XLogP of -2.28, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate is sourced from PubChem (CID 87536738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).