CID 100938790

C19H26N9O9P+ — CID 100938790

IUPAC—
SMILESCc1cn([C@H]2C[C@H]([N][N+]#N)[C@@H](CO[P+]([O-])(ON)OC[C@@H]3CC[C@H](n4ccc(N)nc4=O)O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N9O9P/c1-10-7-28(19(31)24-17(10)29)16-6-12(25-26-21)13(36-16)9-34-38(32,37-22)33-8-11-2-3-15(35-11)27-5-4-14(20)23-18(27)30/h4-5,7,11-13,15-16H,2-3,6,8-9,22H2,1H3,(H2,20,23,30)(H,24,29,31)/q+1/t11-,12-,13+,15+,16+,38?/m0/s1
InChIKeyMGAMYKQEPIXXNJ-SNWSAIRRSA-N
MW555.45 g/mol
LogP-1.65
Rot. Bonds10

About CID 100938790

CID 100938790 (PubChem CID 100938790) has the molecular formula C19H26N9O9P+ and a molecular weight of 555.45 g/mol.

Molecular Properties

Compound NameCID 100938790
PubChem CID100938790
Molecular FormulaC19H26N9O9P+
Molecular Weight555.45 g/mol
Exact Mass555.16
IUPAC Name—
SMILESCc1cn([C@H]2C[C@H]([N][N+]#N)[C@@H](CO[P+]([O-])(ON)OC[C@@H]3CC[C@H](n4ccc(N)nc4=O)O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N9O9P/c1-10-7-28(19(31)24-17(10)29)16-6-12(25-26-21)13(36-16)9-34-38(32,37-22)33-8-11-2-3-15(35-11)27-5-4-14(20)23-18(27)30/h4-5,7,11-13,15-16H,2-3,6,8-9,22H2,1H3,(H2,20,23,30)(H,24,29,31)/q+1/t11-,12-,13+,15+,16+,38?/m0/s1
InChIKeyMGAMYKQEPIXXNJ-SNWSAIRRSA-N
XLogP-1.65
TPSA253.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 57359090
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 146033355
1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59011161
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101242375
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 4523982
1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 42639730
1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164686528
1-[(2R,4S,5S)-5-(methoxymethyl)-4-(methylideneamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 122535836
CID 102412485
CID 102412485
[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
CID 16741133
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102395866

Frequently Asked Questions

What is the IUPAC name of CID 100938790?
The IUPAC name of CID 100938790 (CID 100938790) is not available.
What is the SMILES notation for CID 100938790?
The canonical SMILES for CID 100938790 is Cc1cn([C@H]2C[C@H]([N][N+]#N)[C@@H](CO[P+]([O-])(ON)OC[C@@H]3CC[C@H](n4ccc(N)nc4=O)O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of CID 100938790?
The InChIKey is MGAMYKQEPIXXNJ-SNWSAIRRSA-N. The full InChI is InChI=1S/C19H26N9O9P/c1-10-7-28(19(31)24-17(10)29)16-6-12(25-26-21)13(36-16)9-34-38(32,37-22)33-8-11-2-3-15(35-11)27-5-4-14(20)23-18(27)30/h4-5,7,11-13,15-16H,2-3,6,8-9,22H2,1H3,(H2,20,23,30)(H,24,29,31)/q+1/t11-,12-,13+,15+,16+,38?/m0/s1.
What are the key properties of CID 100938790?
CID 100938790 has a molecular weight of 555.45 g/mol, XLogP of -1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100938790 is sourced from PubChem (CID 100938790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).