difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate

C22H39F2N4O9P — CID 144900736

IUPACdifluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate
SMILESCC(C)OC=O.CCNP(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1O.FCF
InChIInChI=1S/C17H29N4O7P.C4H8O2.CH2F2/c1-5-18-29(20-11(4)16(24)27-10(2)3)26-9-13-12(22)8-15(28-13)21-7-6-14(23)19-17(21)25;1-4(2)6-3-5;2-1-3/h6-7,10-13,15,18,20,22H,5,8-9H2,1-4H3,(H,19,23,25);3-4H,1-2H3;1H2
InChIKeyFEPBQHQSBCRPJO-UHFFFAOYSA-N
MW572.54 g/mol
LogP1.42
Rot. Bonds12

About difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate

difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate (PubChem CID 144900736) has the molecular formula C22H39F2N4O9P and a molecular weight of 572.54 g/mol. Its IUPAC name is difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate.

Molecular Properties

Compound Namedifluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate
PubChem CID144900736
Molecular FormulaC22H39F2N4O9P
Molecular Weight572.54 g/mol
Exact Mass572.24
IUPAC Namedifluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate
SMILESCC(C)OC=O.CCNP(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1O.FCF
InChIInChI=1S/C17H29N4O7P.C4H8O2.CH2F2/c1-5-18-29(20-11(4)16(24)27-10(2)3)26-9-13-12(22)8-15(28-13)21-7-6-14(23)19-17(21)25;1-4(2)6-3-5;2-1-3/h6-7,10-13,15,18,20,22H,5,8-9H2,1-4H3,(H,19,23,25);3-4H,1-2H3;1H2
InChIKeyFEPBQHQSBCRPJO-UHFFFAOYSA-N
XLogP1.42
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate
CID 144948788
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]formamide
CID 14842983
ethyl [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]formate
CID 5272112
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670
1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91228199
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
1-[(2R,4S,5R)-5-(3-aminopropoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20700893
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144592417
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813

Frequently Asked Questions

What is the IUPAC name of difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate?
The IUPAC name of difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate (CID 144900736) is difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate.
What is the SMILES notation for difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate?
The canonical SMILES for difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate is CC(C)OC=O.CCNP(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1O.FCF.
What is the InChIKey of difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate?
The InChIKey is FEPBQHQSBCRPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N4O7P.C4H8O2.CH2F2/c1-5-18-29(20-11(4)16(24)27-10(2)3)26-9-13-12(22)8-15(28-13)21-7-6-14(23)19-17(21)25;1-4(2)6-3-5;2-1-3/h6-7,10-13,15,18,20,22H,5,8-9H2,1-4H3,(H,19,23,25);3-4H,1-2H3;1H2.
What are the key properties of difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate?
difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate has a molecular weight of 572.54 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate is sourced from PubChem (CID 144900736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).