CID 10840536

C18H31N4O12P2 — CID 10840536

IUPAC—
SMILESCC1(C)CC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CC(C)(C)N1[O]
InChIInChI=1S/C18H31N4O12P2/c1-17(2)7-10(8-18(3,4)22(17)26)33-36(29,30)34-35(27,28)31-9-11-13(23)14(24)15(32-11)21-6-5-12(19)20-16(21)25/h5-6,10-11,13-15,23-24H,7-9H2,1-4H3,(H,27,28)(H,29,30)(H2,19,20,25)/t11-,13-,14-,15-/m1/s1
InChIKeyJMNHJRLNKXJCJF-NMFUWQPSSA-N
MW557.41 g/mol
LogP0.06
Rot. Bonds8

About CID 10840536

CID 10840536 (PubChem CID 10840536) has the molecular formula C18H31N4O12P2 and a molecular weight of 557.41 g/mol.

Molecular Properties

Compound NameCID 10840536
PubChem CID10840536
Molecular FormulaC18H31N4O12P2
Molecular Weight557.41 g/mol
Exact Mass557.14
IUPAC Name—
SMILESCC1(C)CC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CC(C)(C)N1[O]
InChIInChI=1S/C18H31N4O12P2/c1-17(2)7-10(8-18(3,4)22(17)26)33-36(29,30)34-35(27,28)31-9-11-13(23)14(24)15(32-11)21-6-5-12(19)20-16(21)25/h5-6,10-11,13-15,23-24H,7-9H2,1-4H3,(H,27,28)(H,29,30)(H2,19,20,25)/t11-,13-,14-,15-/m1/s1
InChIKeyJMNHJRLNKXJCJF-NMFUWQPSSA-N
XLogP0.06
TPSA236.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 25246306
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
sodium [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl-trimethylazanium
CID 126456759
2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447
2-[[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23636671
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl] hydrogen phosphate
CID 25202000
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929

Frequently Asked Questions

What is the IUPAC name of CID 10840536?
The IUPAC name of CID 10840536 (CID 10840536) is not available.
What is the SMILES notation for CID 10840536?
The canonical SMILES for CID 10840536 is CC1(C)CC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CC(C)(C)N1[O].
What is the InChIKey of CID 10840536?
The InChIKey is JMNHJRLNKXJCJF-NMFUWQPSSA-N. The full InChI is InChI=1S/C18H31N4O12P2/c1-17(2)7-10(8-18(3,4)22(17)26)33-36(29,30)34-35(27,28)31-9-11-13(23)14(24)15(32-11)21-6-5-12(19)20-16(21)25/h5-6,10-11,13-15,23-24H,7-9H2,1-4H3,(H,27,28)(H,29,30)(H2,19,20,25)/t11-,13-,14-,15-/m1/s1.
What are the key properties of CID 10840536?
CID 10840536 has a molecular weight of 557.41 g/mol, XLogP of 0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10840536 is sourced from PubChem (CID 10840536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).